Relevant bibliographies by topics / Minimal pharmacophores

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters

Academic literature on the topic 'Minimal pharmacophores'

Author: Grafiati
Published: 8 June 2024
Last updated: 31 July 2025

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Journal articles on the topic "Minimal pharmacophores"

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Mortier, Jérémie, Pratik Dhakal, and Andrea Volkamer. "Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces." Molecules 23, no. 8 (2018): 1959. http://dx.doi.org/10.3390/molecules23081959.

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Pharmacophore models are an accurate and minimal tridimensional abstraction of intermolecular interactions between chemical structures, usually derived from a group of molecules or from a ligand-target complex. Only a limited amount of solutions exists to model comprehensive pharmacophores using the information of a particular target structure without knowledge of any binding ligand. In this work, an automated and customable tool for truly target-focused (T²F) pharmacophore modeling is introduced. Key molecular interaction fields of a macromolecular structure are calculated using the AutoGRID
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Petrikaite, Vilma, Eduardas Tarasevišius, and Alvydas Pavilonis. "New ethacridine derivatives as the potential antifungal and antibacterial preparations." Medicina 43, no. 8 (2007): 657. http://dx.doi.org/10.3390/medicina43080084.

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Until the 20th century fungal infections were rather easy cured, and the need of new antifungal drugs was low. However, low choice of antifungal preparations, their toxicity, limited spectrum of action, and ability to produce resistant strains show the need of new effective medicines for systemic fungal diseases in nowadays. Our goal of research was to synthesize new antimicrobial compounds containing three or more pharmacophores in one molecule. The initial 5-substituted-2-methylmercaptothiazolidin-4-ones were subjected to S-demethylation to yield 2- amino-substituted thiazolidinones. Ethacri
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Spasov, Alexander, Irina Ovchinnikova, Olga Fedorova, et al. "Amino Derivatives of Diaryl Pyrimidines and Azolopyrimidines as Protective Agents against LPS-Induced Acute Lung Injury." Molecules 28, no. 2 (2023): 741. http://dx.doi.org/10.3390/molecules28020741.

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The problem of lung damage originating from excessive inflammation and cytokine release during various types of infections remains relevant and stimulates the search for highly effective and safe drugs. The biological activity of the latter may be associated with the regulation of hyperactivation of certain immune cells and enzymes. Here, we propose the design and synthesis of amino derivatives of 4,6- and 5,7-diaryl substituted pyrimidines and [1,2,4]triazolo[1,5-a]pyrimidines as promising double-acting pharmacophores inhibiting IL-6 and NO. The anti-inflammatory activity of 14 target compoun
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Mishra, Pranjali, Muskan Srivastav, Yashveer Gautam, et al. "A REVIEW IN CURCUMINOIDS: CHEMISTRY, ANTICANCER ACTIVITY AND FUTURE PROSPECTS." INDIAN DRUGS 61, no. 05 (2024): 7–23. http://dx.doi.org/10.53879/id.61.05.14041.

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ABSTRACT Curcumin is a biologically active phytochemical which manifests therapeutic activities in numerous health conditions, including cancer. Several curcuminoids obtained naturally and synthesized artificially also showcase anti-cancer and anti-tumorigenic effects. However, its water insolubility poses difficulties in its application to biological systems, lowering its availability in living tissues, which can be overcome by using various micro-encapsulation and nano-formulations of curcumin. When used in combination with other chemotherapeutic drugs, curcumin enhances the anti-carcinogen
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Maatuf, Yossi, Matan Geron, and Avi Priel. "The Role of Toxins in the Pursuit for Novel Analgesics." Toxins 11, no. 2 (2019): 131. http://dx.doi.org/10.3390/toxins11020131.

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Chronic pain is a major medical issue which reduces the quality of life of millions and inflicts a significant burden on health authorities worldwide. Currently, management of chronic pain includes first-line pharmacological therapies that are inadequately effective, as in just a portion of patients pain relief is obtained. Furthermore, most analgesics in use produce severe or intolerable adverse effects that impose dose restrictions and reduce compliance. As the majority of analgesic agents act on the central nervous system (CNS), it is possible that blocking pain at its source by targeting n
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Wermelinger, Guilherme Freimann, Lucas Rubini, Anna Carolina Carvalho da Fonseca, et al. "A Novel MDM2-Binding Chalcone Induces Apoptosis of Oral Squamous Cell Carcinoma." Biomedicines 11, no. 6 (2023): 1711. http://dx.doi.org/10.3390/biomedicines11061711.

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Oral squamous cell carcinoma (OSCC) represents ~90% of all oral cancers, being the eighth most common cancer in men. The overall 5-year survival rate is only 39% for metastatic cancers, and currently used chemotherapeutics can cause important side effects. Thus, there is an urgency in developing new and effective anti-cancer agents. As both chalcones and 1,2,3-triazoles are valuable pharmacophores/privileged structures in the search for anticancer compounds, in this work, new 1,2,3-triazole-chalcone hybrids were synthesized and evaluated against oral squamous cell carcinoma. By using different
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Bourne, Yves, Gerlind Sulzenbacher, Laurent Chabaud, et al. "The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism." Marine Drugs 22, no. 4 (2024): 149. http://dx.doi.org/10.3390/md22040149.

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Macrocyclic imine phycotoxins are an emerging class of chemical compounds associated with harmful algal blooms and shellfish toxicity. Earlier binding and electrophysiology experiments on nAChR subtypes and their soluble AChBP surrogates evidenced common trends for substantial antagonism, binding affinities, and receptor-subtype selectivity. Earlier, complementary crystal structures of AChBP complexes showed that common determinants within the binding nest at each subunit interface confer high-affinity toxin binding, while distinctive determinants from the flexible loop C, and either capping t
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Caldas Lopes, Eloisi, Shieh Jae-Hung, Srikanth Ambati, et al. "Novel Alkylating Agent, Ureidomustine Exhibit Pre-Clinical Efficacy in B-Cell Lymphoma with Minimal Dose-Limiting Myelotoxicity." Blood 126, no. 23 (2015): 1556. http://dx.doi.org/10.1182/blood.v126.23.1556.1556.

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Abstract Many patients with B-cell lymphomas, including mantle cell lymphoma (MCL) and diffuse large B-cell lymphoma (DLBCL), are not cured by conventional chemo-immunotherapy. One reason for this is because these drugs, while effective, are limited by their narrow therapeutic window and significant toxicities. B-cell lymphomas are highly dependent on DNA damage checkpoints, and hence are biologically responsive to drugs that trigger these checkpoints. Hence, In order to identify superior DNA damaging anti-lymphoma drugs we evaluated a series of novel, third generation, DNA-directed alkylating
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Vawhal, Pallavi Kishor, Shailaja B. Jadhav, Sumit Kaushik, et al. "Coumarin-Based Sulfonamide Derivatives as Potential DPP-IV Inhibitors: Pre-ADME Analysis, Toxicity Profile, Computational Analysis, and In Vitro Enzyme Assay." Molecules 28, no. 3 (2023): 1004. http://dx.doi.org/10.3390/molecules28031004.

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Recent research on dipeptidyl peptidase-IV (DPP-IV) inhibitors has made it feasible to treat type 2 diabetes mellitus (T2DM) with minimal side effects. Therefore, in the present investigation, we aimed to discover and develop some coumarin-based sulphonamides as potential DPP-IV inhibitors in light of the fact that molecular hybridization of many bioactive pharmacophores frequently results in synergistic activity. Each of the proposed derivatives was subjected to an in silico virtual screening, and those that met all of the criteria and had a higher binding affinity with the DPP-IV enzyme were
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Robertson, Gregory T., Eric J. Bonventre, Timothy B. Doyle, et al. "In Vitro Evaluation of CBR-2092, a Novel Rifamycin-Quinolone Hybrid Antibiotic: Microbiology Profiling Studies with Staphylococci and Streptococci." Antimicrobial Agents and Chemotherapy 52, no. 7 (2008): 2324–34. http://dx.doi.org/10.1128/aac.01651-07.

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ABSTRACT We present data from antimicrobial assays performed in vitro that pertain to the potential clinical utility of a novel rifamycin-quinolone hybrid antibiotic, CBR-2092, for the treatment of infections mediated by gram-positive cocci. The MIC90s for CBR-2092 against 300 clinical isolates of staphylococci and streptococci ranged from 0.008 to 0.5 μg/ml. Against Staphylococcus aureus, CBR-2092 exhibited prolonged postantibiotic effects (PAEs) and sub-MIC effects (SMEs), with values of 3.2, 6.5, and >8.5 h determined for the PAE (3× MIC), SME (0.12× MIC), and PAE-SME (3× MIC/0.12× MIC)
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Dissertations / Theses on the topic "Minimal pharmacophores"

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Su, Li. "Generation of analogues of the anti-tumor polyketide stambomycins by genetic engineering and allied approaches." Electronic Thesis or Diss., Université de Lorraine, 2021. http://www.theses.fr/2021LORR0081.

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Les polycétides d’origine bactérienne sont une source importante de molécules anti-infectieuses et anticancéreuses d’origine naturelle utilisées en thérapie. Cependant, leurs structures doivent souvent être optimisées afin d'améliorer leurs propriétés thérapeutiques. Les stambomycines, une famille de macrolides parmi les plus grands polycétides connus (elles possèdent un noyau macrolactone à 51 membres), ont été récemment découvertes par une approche de genome mining chez la bactérie Streptomyces ambofaciens ATCC23877. Ces molécules présentent une activité anticancéreuse prometteuse. Six forme
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Book chapters on the topic "Minimal pharmacophores"

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Rijkers, Dirk T. S., Jack A. J. den Hartog, and Rob M. J. Liskamp. "Structure-Activity Studies on the Corticotropin Releasing Factor Antagonist Astressin, Minimal Sequence Necessary for Antagonistic Activity: Implications for a New Pharmacophoric Model." In Peptides: The Wave of the Future. Springer Netherlands, 2001. http://dx.doi.org/10.1007/978-94-010-0464-0_339.

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